CID 78491

4-bromobutyl acetate

Structural Information

Molecular Formula

C₆H₁₁BrO₂

SMILES

CC(=O)OCCCCBr

InChI

InChI=1S/C6H11BrO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3

InChIKey

UOABIRUEGSGTSA-UHFFFAOYSA-N

Compound name

4-bromobutyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1078
Patents: 193.99425 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	195.001526	134.3
[M+Na]+	216.983468	145.1
[M-H]-	192.986974	137.4
[M+NH4]+	212.028073	157.4
[M+K]+	232.957408	135.8
[M+H-H2O]+	176.991510	135.0
[M+HCOO]-	238.992451	155.3
[M+CH3COO]-	253.008101	181.1
[M+Na-2H]-	214.968916	141.2
[M]+	193.99370142	155.2
[M]-	193.99479858	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe